Solid State and Quantum Chemistry Codes

Commercial Software Codes:

These commercial codes will be available through the collaborations with Clark Atlanta University

  • VASP: VASP is a computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. (Licensed to CAU and available only via collaboration with Prof. Wang)
  • Materials Studio: Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior . (Licensed to CAU and available only via collaboration with Prof. Wang)

Open-Source Software Codes:

  • QUANTUM ESPRESSO: Quantum Espresso is an Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
  • ABINIT: ABINIT is a program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a plane wave or wavelet basis.
  • YAMBO: YAMBO is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wave functions generated by two DFT public codes: ABINIT, and PWscf.
  • NAMD: NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
  • DFTB+: DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which had been developed for the DFTB framework so far.
  • CP2K: CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
  • SIESTA: SIESTA is both a method and its computer program implementation to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
  • LAMMPS: Classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.


Interested users should consult with PARADIM technical staff for further information and assistance.